PC-Compounds ::= { { id { id cid 56951831 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { br, s, s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28 }, aid2 { 29, 6, 7, 10, 26, 26, 29, 18, 20, 11, 12, 15, 13, 14, 17, 16, 41, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 16, 18, 20, 38, 39, 40, 19, 21, 22, 21, 23, 24, 42, 25, 43, 25, 44, 45, 27, 28, 46, 29, 47 }, order { single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 56859, 10, -4 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 40611, 10, -4 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 31994, 10, -4 }, { 37336, 10, -4 } }, y { { -39239, 10, -4 }, { -5761, 10, -4 }, { -21639, 10, -4 }, { 34239, 10, -4 }, { -5761, 10, -4 }, { -5761, 10, -4 }, { -5761, 10, -4 }, { 24239, 10, -4 }, { 34239, 10, -4 }, { 4239, 10, -4 }, { 19239, 10, -4 }, { 34239, 10, -4 }, { 24239, 10, -4 }, { 39239, 10, -4 }, { 19239, 10, -4 }, { 9239, 10, -4 }, { 39239, 10, -4 }, { 24239, 10, -4 }, { 19239, 10, -4 }, { 4239, 10, -4 }, { 9239, 10, -4 }, { 24586, 10, -4 }, { 3893, 10, -4 }, { 19447, 10, -4 }, { 9031, 10, -4 }, { -15761, 10, -4 }, { -21639, 10, -4 }, { -31149, 10, -4 }, { -31149, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 33163, 10, -4 }, { 40065, 10, -4 }, { 25316, 10, -4 }, { 18413, 10, -4 }, { 43989, 10, -4 }, { 43989, 10, -4 }, { 44609, 10, -4 }, { 42339, 10, -4 }, { 3387, 10, -3 }, { 7339, 10, -4 }, { 30786, 10, -4 }, { -2307, 10, -4 }, { 22568, 10, -4 }, { 591, 10, -3 }, { -19723, 10, -4 }, { -36165, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 19, 19, 21, 22, 23, 24, 26, 27, 28 }, aid2 { 26, 29, 21, 22, 23, 24, 25, 25, 27, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 818, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B38006010000000000000000000000001200000003C40 8000000000000081C000001E04504000012C0CC1D80432018340000A8C02A45240704301902408 144888198800E8086032A09531942100208000A88BD71989808E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxo-2-naphthyl ]thiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-bromo-N-[3-(4-methyl-1-piperazinyl)-1,4-dioxo-2-naphthal enyl]-2-thiophenesulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaph thalen-2-yl]thiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen- 2-yl]thiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-bromanyl-N-[3-(4-methylpiperazin-1-yl)-1,4-bis(oxidanyli dene)naphthalen-2-yl]thiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-bromo-N-[1,4-diketo-3-(4-methylpiperazino)-2-naphthyl]th iophene-2-sulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H18BrN3O4S2/c1-22-8-10-23(11-9-22)17-16(21-29( 26,27)15-7-6-14(20)28-15)18(24)12-4-2-3-5-13(12)19(17)25/h2-7,21H,8-11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CBHFACOKWLRRBN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "494.99221" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H18BrN3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "496.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(S4) Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(S4) Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 123, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "494.99221" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }